MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00800492

Type: Neutral
Formula: C₂₂H₁₉N₃O₂

SMILES:

O(C)c1ccc(cc1)C(=O)Nc1cc(ccc1C)-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C22H19N3O2/c1-14-7-8-16(21-23-18-5-3-4-6-19(18)24-21)13-20(14)25-22(26)15-9-11-17(27-2)12-10-15/h3-13H,1-2H3,(H,23,24)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.515 kcal/mol

Physical Properties
Molecular Weight: 357.413 g/mol	logS: -6.67108	SlogP: 4.79922	Reactive groups: 0

Topological Properties
Globularity: 0.0111883	Sterimol/B1: 2.38104	Sterimol/B2: 2.76609	Sterimol/B3: 3.20112
Sterimol/B4: 9.52029	Sterimol/L: 20.0992

Surface and Volume Properties
Accessible surface: 643.352	Positive charged surface: 389.839	Negative charged surface: 253.513	Volume: 346
Hydrophobic surface: 568.965	Hydrophilic surface: 74.387

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.